4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine

C44H27FN2 — CID 90361580

IUPAC4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine
SMILESFc1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccnc(-c5ccccc5)n4)ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C44H27FN2/c45-36-19-21-38-40(27-36)43(35-17-15-29-9-5-7-13-32(29)25-35)37-20-18-33(41-22-23-46-44(47-41)30-10-2-1-3-11-30)26-39(37)42(38)34-16-14-28-8-4-6-12-31(28)24-34/h1-27H
InChIKeyDDTOQUQXMWGMRW-UHFFFAOYSA-N
MW602.71 g/mol
LogP11.90
Rot. Bonds4

About 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine

4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine (PubChem CID 90361580) has the molecular formula C44H27FN2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine
PubChem CID90361580
Molecular FormulaC44H27FN2
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine
SMILESFc1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccnc(-c5ccccc5)n4)ccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C44H27FN2/c45-36-19-21-38-40(27-36)43(35-17-15-29-9-5-7-13-32(29)25-35)37-20-18-33(41-22-23-46-44(47-41)30-10-2-1-3-11-30)26-39(37)42(38)34-16-14-28-8-4-6-12-31(28)24-34/h1-27H
InChIKeyDDTOQUQXMWGMRW-UHFFFAOYSA-N
XLogP11.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine (CID 90361580) is 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine is Fc1ccc2c(-c3ccc4ccccc4c3)c3cc(-c4ccnc(-c5ccccc5)n4)ccc3c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine?
The InChIKey is DDTOQUQXMWGMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27FN2/c45-36-19-21-38-40(27-36)43(35-17-15-29-9-5-7-13-32(29)25-35)37-20-18-33(41-22-23-46-44(47-41)30-10-2-1-3-11-30)26-39(37)42(38)34-16-14-28-8-4-6-12-31(28)24-34/h1-27H.
What are the key properties of 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine?
4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine has a molecular weight of 602.71 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 90361580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).